MgPH6CI3
Alexandria ALEXAlex-ID: agm007377882 · 空间群: P1 (#1)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABCD3E6_48_spg1
PI2 PH4I MgI2 P H4C
2024-04-07 07:50:22
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007377882).
Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620
@article{Cavignac2026Alexandria,
author = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
and Marques, Miguel A. L.},
title = {{AI}-Driven expansion and application of the {A}lexandria database},
journal = {Journal of Physics: Materials},
year = {2026},
volume = {9},
number = {2},
pages = {025014},
doi = {10.1088/2515-7639/ae6620},
url = {https://doi.org/10.1088/2515-7639/ae6620}
}
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# CIF generated by HEAS from Alexandria entry agm007377882
data_agm007377882
_cell_length_a 4.64237
_cell_length_b 7.65439
_cell_length_c 8.01301
_cell_angle_alpha 72.39002
_cell_angle_beta 88.98415
_cell_angle_gamma 86.17369
_cell_volume 270.78879
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg1 Mg 0.48905 0.38825 0.38878 1.00000
P1 P 0.91646 0.99886 0.90609 1.00000
H1 H 0.93390 0.00163 0.20467 1.00000
H2 H 0.19896 0.13944 0.07212 1.00000
H3 H 0.25236 0.89120 0.14412 1.00000
H4 H 0.76710 0.83543 0.94144 1.00000
H5 H 0.11293 0.00777 0.76564 1.00000
H6 H 0.71508 0.15059 0.85136 1.00000
C1 C 0.09412 0.00893 0.10033 1.00000
I1 I 0.52468 0.01638 0.52035 1.00000
I2 I 0.97140 0.51140 0.52314 1.00000
I3 I 0.46394 0.52013 0.03368 1.00000
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